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BDBM355824

E3L016501
Internal ID: BDB016501
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB016501/BDB016501.sdf
Basic Properties
Compound ID
E3L016501
Internal ID
BDB016501
Molecular formula
C21H24N8O2
Molecular weight
420.477000
Exact mass
420.202222
XLogP
0.9962
TPSA
109.9700
HBA / HBD
6 / 2
Rotatable bonds
0
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
RDOTWECHZPUBFT-UHFFFAOYSA-N
SMILES
Cn1cc2c(n1)C(=O)NCC1CCN(CCn3cc(cn3)-c3cccc(n3)C(=O)N2)C1
Aliases
BDBM355824 (preferred) 17-Methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione (source_name) BDBM355824 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM355824 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM355824 Open - 10.7270/Q2CZ39FC
PubChem CID122472082 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc2c(n1)C(=O)NCC1CCN(CCn3cc(cn3)-c3cccc(n3)C(=O)N2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016501/BDB016501.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016501/BDB016501.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016501/BDB016501.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016501/BDB016501.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016501/BDB016501.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM355824 IC50 3000 nM Low DOI: 10.7270/Q2CZ39FC 1